CID 477280

(2s,5s)-2-benzyl-5-cyclohexylmethyl-1-ethyl-2,3,5,6-tetrahydro-1h-imidazo[1,2-a]imidazole

Structural Information

Molecular Formula
C21H31N3
SMILES
CCN1[C@H](CN2C1=NC[C@@H]2CC3CCCCC3)CC4=CC=CC=C4
InChI
InChI=1S/C21H31N3/c1-2-23-20(14-18-11-7-4-8-12-18)16-24-19(15-22-21(23)24)13-17-9-5-3-6-10-17/h4,7-8,11-12,17,19-20H,2-3,5-6,9-10,13-16H2,1H3/t19-,20-/m0/s1
InChIKey
GMHPXVVIQNDVDY-PMACEKPBSA-N
Compound name
(3S,6S)-6-benzyl-3-(cyclohexylmethyl)-7-ethyl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.2518 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.25908 183.8
[M+Na]+ 348.24102 187.3
[M-H]- 324.24452 188.8
[M+NH4]+ 343.28562 197.7
[M+K]+ 364.21496 181.4
[M+H-H2O]+ 308.24906 172.7
[M+HCOO]- 370.25000 197.2
[M+CH3COO]- 384.26565 191.9
[M+Na-2H]- 346.22647 179.6
[M]+ 325.25125 178.4
[M]- 325.25235 178.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.